chemcoord.Cartesian.correct_dihedral¶
-
Cartesian.
correct_dihedral
(construction_table, use_lookup=None)¶ Reindexe the dihedral defining atom if linear reference is used.
Uses
check_dihedral()
to obtain the problematic indices.Parameters: - construction_table (pd.DataFrame) –
- use_lookup (bool) – Use a lookup variable for
get_bonds()
. The default is specified insettings['defaults']['use_lookup']
Returns: Appropiately renamed construction table.
Return type: pd.DataFrame